scPDB - 4qmw entry

Protein Data Bank Entry:

PDB ID : 4qmw

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2014-06-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serine/threonine-protein kinase 24
ID:	STK24_HUMAN
AC:	Q9Y6E0
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	19.547
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.092	448.875

% Hydrophobic	% Polar
43.61	56.39
According to VolSite

Ligand :

HET Code:	KS1
Formula:	C17H17N7
Molecular weight:	319.364 g/mol
DrugBank ID:	DB08052
Buried Surface Area:	64.29 %
Polar Surface area:	98.3 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-0.367917	1.44779	17.0242

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
CAJ	CG2	ILE- 30	3.5	0	Hydrophobic	false
CAJ	CB	VAL- 38	4.04	0	Hydrophobic	false
C5	CG1	VAL- 38	4.31	0	Hydrophobic	false
C5	CB	ALA- 51	4.37	0	Hydrophobic	false
NAM	NZ	LYS- 53	3.19	141.92	H-Bond (Protein Donor)	false
NAO	OE2	GLU- 70	2.7	133.53	H-Bond (Ligand Donor)	false
NAO	OE1	GLU- 70	3.43	167.26	H-Bond (Ligand Donor)	false
CAS	CG2	THR- 83	4.24	0	Hydrophobic	false
CAP	CE	MET- 99	4.04	0	Hydrophobic	false
CAS	SD	MET- 99	3.43	0	Hydrophobic	false
NAA	O	GLU- 100	2.82	169.22	H-Bond (Ligand Donor)	false
N1	N	LEU- 102	3.01	171.34	H-Bond (Protein Donor)	false
C5	CD1	LEU- 151	3.61	0	Hydrophobic	false
CAF	CD1	LEU- 151	3.78	0	Hydrophobic	false
CAS	CB	ALA- 161	3.72	0	Hydrophobic	false
NAM	O	HOH- 556	3.37	179.96	H-Bond (Protein Donor)	false